16 Commits

Author SHA1 Message Date
Max Luebke
16eb78ae31 fix: do pre-copy of fields in grid class
The idea is to later define chains of module in the input script by
setting an input and output field and the according function to call.

Currently, the code is not ready for such a chain, but the change is
done in advance.
2023-01-23 16:36:54 +01:00
Max Luebke
689c55bf32 refactor: make Grid class a bit more generic 2023-01-23 14:57:26 +01:00
Max Luebke
dc036cfcee fix: bring back old time and dt output to RDS file 2023-01-06 10:56:05 +01:00
Marco De Lucia
a3bd0cef6d refactor: apply changes from MDL 2023-01-06 10:56:05 +01:00
Max Luebke
ded8fbd0ae BREAKING CHANGE: utilize PhreeqcRM and bring back old DHT bindings 2023-01-06 10:56:01 +01:00
Max Luebke
8d13748545 refactor: rename ChemSim to ChemSeq
refactor: introduce new base class BaseChemModule for both sequential
and parallel chemistry module

refactor: iterative loop of simulations in poet application via template
function

This should make the application code more readable.
2023-01-06 10:51:03 +01:00
Max Luebke
aed9cb3395 BREAKING CHANGE: substitute R bindings of Phreeqc by PhreeqcRM 2023-01-06 10:51:03 +01:00
Max Luebke
df08e38b9a fix: missing namespace of phreeqcrm leads to ambiguous macro names 2023-01-06 10:51:02 +01:00
Max Luebke
99d937eaf6 refactor: decouple ChemSim to ChemSimSeq and ChemSimPar
refactor: cleanup of header files
2023-01-06 10:51:02 +01:00
Max Lübke
f7b2e61589 perf: remove unused R libraries/sources 2022-11-10 16:06:12 +01:00
Max Lübke
f78842c6d6 perf: remove RRuntime as there is no need anymore 2022-11-10 16:06:12 +01:00
Max Lübke
8f89a5268c refactor: cleanup of code, renaming of chemsitry module function and some output added to the diffusion module 2022-11-10 16:06:11 +01:00
Max Lübke
8dd2bd192d feat: enable parallelization with tug 2022-11-10 16:06:11 +01:00
Max Lübke
b5813d0530 feat: allow more than one iteration in sequential mode
fix: enable timesteps to simulate
2022-11-10 16:06:11 +01:00
Max Lübke
28b59ff6c3 BREAKING CHANGE: integrate 'tug' as diffusion module
It is now possible to run a simulation for one iteration in sequential
mode without the use of Rmufits.

According scripts are provided.

refactor: TransportSim renamed to DiffusionModule

refactor: parsing of R input script is now done outside of simulation
modules (except ChemSim)
2022-11-10 16:06:08 +01:00
Max Lübke
67a89cde94 build: move headers to include
build: instead of several libraries, build one lib and link to poet
application
2022-10-05 12:16:53 +02:00